bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-oxoadamantane-1-carboxylate);bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);methane;bis(triphenylsulfanium)

C132H168F16O16S4+4 — CID 158414111

About bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-oxoadamantane-1-carboxylate);bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);methane;bis(triphenylsulfanium)

bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-oxoadamantane-1-carboxylate);bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);methane;bis(triphenylsulfanium) (PubChem CID 158414111) has the molecular formula C132H168F16O16S4+4 and a molecular weight of 2443.02 g/mol. Its IUPAC name is bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-oxoadamantane-1-carboxylate);bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);methane;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-oxoadamantane-1-carboxylate);bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);methane;bis(triphenylsulfanium)
• PubChem CID: 158414111
• Molecular Formula: C132H168F16O16S4+4
• Molecular Weight: 2443.02 g/mol
• Exact Mass: 2441.09
• IUPAC Name: bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-oxoadamantane-1-carboxylate);bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);methane;bis(triphenylsulfanium)
• SMILES: C.C.C.C.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H22F6O4.2C18H15S.2C14H18F2O3.2C14H21OS.4CH4/c2*1-14(19,20)7-26-13(25)15-4-10-2-11(5-15)18(12(3-10)6-15)27-8-16(21,22)17(23,24)9-28-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-13(15,16)7-19-12(18)14-4-8-2-9(5-14)11(17)10(3-8)6-14;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;;;;/h2*10-12H,2-9H2,1H3;2*1-15H;2*8-10H,2-7H2,1H3;2*4-7H,8-11H2,1-3H3;4*1H4/q;;2*+1;;;2*+1
• InChIKey: GZRDCEYCBDVBFW-UHFFFAOYSA-N
• XLogP: 31.30
• TPSA: 194.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2443.02
LogP ≤ 5	31.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-oxoadamantane-1-carboxylate);bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);methane;bis(triphenylsulfanium)?

The IUPAC name of bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-oxoadamantane-1-carboxylate);bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);methane;bis(triphenylsulfanium) (CID 158414111) is bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-oxoadamantane-1-carboxylate);bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);methane;bis(triphenylsulfanium).

What is the SMILES notation for bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-oxoadamantane-1-carboxylate);bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);methane;bis(triphenylsulfanium)?

The canonical SMILES for bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-oxoadamantane-1-carboxylate);bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);methane;bis(triphenylsulfanium) is C.C.C.C.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-oxoadamantane-1-carboxylate);bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);methane;bis(triphenylsulfanium)?

The InChIKey is GZRDCEYCBDVBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H22F6O4.2C18H15S.2C14H18F2O3.2C14H21OS.4CH4/c2*1-14(19,20)7-26-13(25)15-4-10-2-11(5-15)18(12(3-10)6-15)27-8-16(21,22)17(23,24)9-28-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-13(15,16)7-19-12(18)14-4-8-2-9(5-14)11(17)10(3-8)6-14;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;;;;/h2*10-12H,2-9H2,1H3;2*1-15H;2*8-10H,2-7H2,1H3;2*4-7H,8-11H2,1-3H3;4*1H4/q;;2*+1;;;2*+1;;;;.

What are the key properties of bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-oxoadamantane-1-carboxylate);bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);methane;bis(triphenylsulfanium)?

bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-oxoadamantane-1-carboxylate);bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);methane;bis(triphenylsulfanium) has a molecular weight of 2443.02 g/mol, XLogP of 31.30, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-oxoadamantane-1-carboxylate);bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);methane;bis(triphenylsulfanium) is sourced from PubChem (CID 158414111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).